1-ethyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 407085
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(C(=O)NCCCc2cc(ccc2)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCCc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O2/c1-3-19-12-15(11-16(19)20)17(21)18-9-5-8-14-7-4-6-13(2)10-14/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H,18,21)
• InChIKey: CQINZUVWSODIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-[3-(3-methylphenyl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.965373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7673844
• LogD (pH = 7.4): 1.7673845
• Log P: 1.7673845
• 摩尔折射率: 83.7178 cm^3
• 极化性: 32.1939 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.83
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6